(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C21H25N3O5S — CID 54660973

About (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660973) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
• PubChem CID: 54660973
• Molecular Formula: C21H25N3O5S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.15
• IUPAC Name: (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1S(C)(=O)=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15+,16+,19-,20+/m1/s1
• InChIKey: LURAPRBVZDLHCY-NPACWLSJSA-N
• XLogP: 0.65
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660973) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1S(C)(=O)=O)c1ccccc1.

What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The InChIKey is LURAPRBVZDLHCY-NPACWLSJSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15+,16+,19-,20+/m1/s1.

What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).